ergo
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#define | __CVERSION__ |
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static int | slater_isgga (void) |
static int | slater_read (const char *conf_line) |
static real | slater_energy (const FunDensProp *dp) |
static void | slater_first (FunFirstFuncDrv *ds, real fac, const FunDensProp *) |
static void | slater_second (FunSecondFuncDrv *ds, real fac, const FunDensProp *) |
static void | slater_third (FunThirdFuncDrv *ds, real fac, const FunDensProp *) |
static void | slater_fourth (FunFourthFuncDrv *ds, real fac, const FunDensProp *) |
Variables | |
Functional | SlaterFunctional |
static const real | SLATER_THRESHOLD = 1e-20 |
Implementation of Slater functional and its derivatives . (c), Pawel Salek, pawsa, aug 2001 Z. Rinkevicius adapted for open shell systems: energy, first derivatives. NOTE: this file may seem unnecessarily complex but the structure really pays off when implementing multiple functionals depending on different parameters. @the ochem .kth .se
#define __CVERSION__ |
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References POW, FunDensProp_::rhoa, FunDensProp_::rhob, and SLATER_THRESHOLD.
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References FunFirstFuncDrv::df0100, FunFirstFuncDrv::df1000, POW, FunDensProp_::rhoa, FunDensProp_::rhob, and SLATER_THRESHOLD.
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References FunThirdFuncDrv::df0100, FunFourthFuncDrv::df0100, FunThirdFuncDrv::df0200, FunFourthFuncDrv::df0200, FunThirdFuncDrv::df0300, FunFourthFuncDrv::df0300, FunFourthFuncDrv::df0400, FunThirdFuncDrv::df1000, FunFourthFuncDrv::df1000, FunThirdFuncDrv::df2000, FunFourthFuncDrv::df2000, FunThirdFuncDrv::df3000, FunFourthFuncDrv::df3000, FunFourthFuncDrv::df4000, drv3_clear(), POW, FunDensProp_::rhoa, FunDensProp_::rhob, slater_third(), and SLATER_THRESHOLD.
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References fun_set_hf_weight.
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Referenced by slater_energy(), slater_first(), slater_fourth(), slater_second(), and slater_third().
Functional SlaterFunctional |
Referenced by b3lyp_read(), b3lypgauss_read(), b3p86_read(), b3p86g_read(), b3pw91_read(), bhandh_read(), bhandhlyp_read(), blyp_read(), bp86_read(), bpw91_read(), camb3lyp_read(), kt1_read(), kt2_read(), kt3_read(), lb94_energy(), lb94_first(), lb94_second(), lb94_third(), lda_energy(), lda_first(), lda_fourth(), lda_second(), lda_third(), ldagauss_read(), olyp_read(), and xalpha_read().